2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 505648
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nnc(o1)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-24-14-19(18-7-5-4-6-8-18)13-21(16-24)9-11-25(12-10-21)15-20-23-22-17(2)26-20/h4-8,19H,3,9-16H2,1-2H3
• InChIKey: MTSMETNRQHYNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2195199
• LogD (pH = 7.4): -0.82942694
• Log P: 1.7843417
• 摩尔折射率: 106.1458 cm^3
• 极化性: 40.410336 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.66
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4